LAMMPS (7 Aug 2019) OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:93) using 1 OpenMP thread(s) per MPI task # Using KIM Simulator Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_000 # For Simulator : LAMMPS 28 Feb 2019 # Running on : LAMMPS 7 Aug 2019 # Lattice spacing in x,y,z = 2.83671 2.83671 2.83671 Created orthogonal box = (0 -43.2104 0) to (21.6038 43.2104 2.83671) 1 by 1 by 1 MPI processor grid Lattice spacing in x,y,z = 3.72479 3.72479 2.83671 Created 234 atoms create_atoms CPU = 0.000221014 secs 234 atoms in group upper Displacing atoms ... Lattice spacing in x,y,z = 3.72479 3.72479 2.83671 Created 234 atoms create_atoms CPU = 7.20024e-05 secs 234 atoms in group lower Displacing atoms ... Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXXArt21/ffield.reax.Fe_O_C_H with DATE: 2011-02-18 System init for delete_atoms ... Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 15 1 3 neighbor lists, perpetual/occasional/extra = 2 1 0 (1) command delete_atoms, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (3) fix qeq/reax, perpetual, copy from (2) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Deleted 8 atoms, new total = 460 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Neighbor list info ... update every 1 steps, delay 0 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 15 1 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up cg style minimization ... Unit style : real Current step : 0 Per MPI rank memory allocation (min/avg/max) = 398.7 | 398.7 | 398.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -46719.239 0 -46719.239 -1207.9092 14 0 -47030.049 0 -47030.049 -11717.629 Loop time of 4.34161 on 1 procs for 14 steps with 460 atoms 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -46719.2393139 -47030.0017708 -47030.0492502 Force two-norm initial, final = 429.377 12.8892 Force max component initial, final = 130.669 1.74071 Final line search alpha, max atom move = 0.0186096 0.0323939 Iterations, force evaluations = 14 23 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8612 | 3.8612 | 3.8612 | 0.0 | 88.94 Neigh | 0.075705 | 0.075705 | 0.075705 | 0.0 | 1.74 Comm | 0.0020182 | 0.0020182 | 0.0020182 | 0.0 | 0.05 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.40209 | 0.40209 | 0.40209 | 0.0 | 9.26 Other | | 0.0005419 | | | 0.01 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262678 ave 262678 max 262678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262678 Ave neighs/atom = 571.039 Neighbor list builds = 1 Dangerous builds = 0 WARNING: Using 'neigh_modify every 1 delay 0 check yes' setting during minimization (src/min.cpp:168) Setting up cg style minimization ... Unit style : real Current step : 14 WARNING: Energy due to 3 extra global DOFs will be included in minimizer energies Per MPI rank memory allocation (min/avg/max) = 398.8 | 398.8 | 398.8 Mbytes Step Temp E_pair E_mol TotEng Press Volume 14 0 -47030.049 0 -47030.049 -11717.643 5296.1804 21 0 -47035.496 0 -47035.496 -1834.3438 5264.812 Loop time of 1.76893 on 1 procs for 7 steps with 460 atoms 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads Minimization stats: Stopping criterion = energy tolerance Energy initial, next-to-last, final = -47030.0488433 -47035.4571466 -47035.4963155 Force two-norm initial, final = 1341.27 20.379 Force max component initial, final = 1236.71 12.1394 Final line search alpha, max atom move = 0.000113862 0.00138222 Iterations, force evaluations = 7 9 MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.645 | 1.645 | 1.645 | 0.0 | 92.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.00071263 | 0.00071263 | 0.00071263 | 0.0 | 0.04 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0.12149 | 0.12149 | 0.12149 | 0.0 | 6.87 Other | | 0.001759 | | | 0.10 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 262704 ave 262704 max 262704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 262704 Ave neighs/atom = 571.096 Neighbor list builds = 0 Dangerous builds = 0 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 4 15 1 4 neighbor lists, perpetual/occasional/extra = 2 2 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) compute centro/atom, occasional attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (3) compute pair/local, occasional attributes: half, newton on pair build: half/bin/atomonly/newton stencil: half/bin/3d/newton bin: standard (4) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 399.7 | 399.7 | 399.7 Mbytes Step Temp E_pair E_mol TotEng Press 0 0 -47035.495 0 -47035.495 -1834.3447 Loop time of 1.90735e-06 on 1 procs for 0 steps with 460 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 1.907e-06 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266140 ave 266140 max 266140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266140 Ave neighs/atom = 578.565 Neighbor list builds = 0 Dangerous builds = 0 Setting up Verlet run ... Unit style : real Current step : 0 Time step : 1 Per MPI rank memory allocation (min/avg/max) = 399.7 | 399.7 | 399.7 Mbytes Step v_pe_metal c_particle_engsum v_lx_metal v_ly_metal v_lz_metal Press v_press_metal v_pxx_metal v_pyy_metal v_pzz_metal v_mindist_metal v_csymsum_metal 0 -2039.6521 -47035.496 21.600616 86.420729 2.8203228 -1834.3394 -1858.6444 129.06991 -5864.2739 159.27086 2.1244528 231.86946 Loop time of 9.53674e-07 on 1 procs for 0 steps with 460 atoms 0.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0 | 0 | 0 | 0.0 | 0.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0 | 0 | 0 | 0.0 | 0.00 Output | 0 | 0 | 0 | 0.0 | 0.00 Modify | 0 | 0 | 0 | 0.0 | 0.00 Other | | 9.537e-07 | | |100.00 Nlocal: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11311 ave 11311 max 11311 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 266140 ave 266140 max 266140 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 284000 ave 284000 max 284000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 284000 Ave neighs/atom = 617.391 Neighbor list builds = 0 Dangerous builds = 0 460 -2039.65214363573 eV 2.12445282346217 Angstroms This indicates that LAMMPS ran successfully Please see the log.cite file for references relevant to this simulation Total wall time: 0:00:07